2RB
  Mrv0541 02241213072D          

 23 24  0  0  0  0            999 V2000
   -2.5911    4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    3.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    0.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -0.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -3.5102    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -4.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -3.5102    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -1.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06978

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/b18-7+

> <INCHI_KEY>
BMGXNERTVNWBJG-CNHKJKLMSA-N

> <FORMULA>
C15H12Br2N2O4

> <MOLECULAR_WEIGHT>
444.075

> <EXACT_MASS>
441.916382176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.920541809789319

> <JCHEM_AVERAGE_POLARIZABILITY>
36.362411199225846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.7358380853333335

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.941850304251445

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441551823562768

> <JCHEM_PKA_STRONGEST_BASIC>
0.01131867638435177

> <JCHEM_POLAR_SURFACE_AREA>
91.15

> <JCHEM_REFRACTIVITY>
93.9061

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide

$$$$